Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents

Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, 1H NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G∗ level. The quantitative structure–activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR).

Graphical abstractEighteen novel triazole compounds were synthesized and confirmed by elemental analysis, 1H NMR, IR, and MS. The title compounds exhibited certain antifungal activity. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR).Figure optionsDownload full-size imageDownload as PowerPoint slide